ACCESSION: MSBNK-RIKEN_IMS-LQB00025
RECORD_TITLE: Cer[NS] d33:1; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse kidney; TwoDicalId=648; MgfFile=160827_Kidney_EPA_Neg_07; MgfId=1065

CH$NAME: Cer[NS] d33:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₃H₆₅NO₃
CH$EXACT_MASS: 523.496440
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C33H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,31-32,35-36H,3-25,27,29-30H2,1-2H3,(H,34,37)/b28-26+
CH$LINK: INCHIKEY KXVLPPCAUYSNGY-BYCLXTJYSA-N
CH$LINK: PUBCHEM CID:138198887

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.363428
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 582.5057

PK$SPLASH: splash10-00e9-0090150000-29f9272899326fb2d695
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  223.197 91 98
  223.207 132 142
  223.22 60 64
  237.223 214 230
  249.212 76 81
  249.227 100 107
  252.235 63 67
  254.242 71 76
  254.249 152 163
  254.257 60 64
  255.226 71 76
  255.239 121 130
  266.244 121 130
  280.263 886 954
  280.28 81 87
  296.252 131 141
  296.26 61 65
  296.271 40 43
  298.272 20 21
  303.247 20 21
  474.458 162 174
  490.454 101 108
  492.441 20 21
  492.476 101 108
  520.84 23 24
  522.474 928 999
  522.493 499 537
  522.526 40 43
//